methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate

C19H20N2O7S — CID 1265880

IUPACmethyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1C
InChIInChI=1S/C19H20N2O7S/c1-12-14(19(23)26-2)5-4-6-15(12)20-18(22)10-21(29(3,24)25)13-7-8-16-17(9-13)28-11-27-16/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyUUOOHLNWZXCKLT-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.92
Rot. Bonds6

About methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate

methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate (PubChem CID 1265880) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate
PubChem CID1265880
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Namemethyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1C
InChIInChI=1S/C19H20N2O7S/c1-12-14(19(23)26-2)5-4-6-15(12)20-18(22)10-21(29(3,24)25)13-7-8-16-17(9-13)28-11-27-16/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyUUOOHLNWZXCKLT-UHFFFAOYSA-N
XLogP1.92
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate (CID 1265880) is methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1C.
What is the InChIKey of methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate?
The InChIKey is UUOOHLNWZXCKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-12-14(19(23)26-2)5-4-6-15(12)20-18(22)10-21(29(3,24)25)13-7-8-16-17(9-13)28-11-27-16/h4-9H,10-11H2,1-3H3,(H,20,22).
What are the key properties of methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate?
methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate has a molecular weight of 420.44 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 1265880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).